(2R,3R,4S,5R)-2-(4-aminopyrrolo[1,2-b]pyridazin-7-yl)-5-azido-3,4-dihydroxy-5-(hydroxymethyl)oxolane-2-carbonitrile

C13H13N7O4 — CID 158738508

About (2R,3R,4S,5R)-2-(4-aminopyrrolo[1,2-b]pyridazin-7-yl)-5-azido-3,4-dihydroxy-5-(hydroxymethyl)oxolane-2-carbonitrile

(2R,3R,4S,5R)-2-(4-aminopyrrolo[1,2-b]pyridazin-7-yl)-5-azido-3,4-dihydroxy-5-(hydroxymethyl)oxolane-2-carbonitrile (PubChem CID 158738508) has the molecular formula C13H13N7O4 and a molecular weight of 331.29 g/mol. Its IUPAC name is (2R,3R,4S,5R)-2-(4-aminopyrrolo[1,2-b]pyridazin-7-yl)-5-azido-3,4-dihydroxy-5-(hydroxymethyl)oxolane-2-carbonitrile.

Molecular Properties

• Compound Name: (2R,3R,4S,5R)-2-(4-aminopyrrolo[1,2-b]pyridazin-7-yl)-5-azido-3,4-dihydroxy-5-(hydroxymethyl)oxolane-2-carbonitrile
• PubChem CID: 158738508
• Molecular Formula: C13H13N7O4
• Molecular Weight: 331.29 g/mol
• Exact Mass: 331.10
• IUPAC Name: (2R,3R,4S,5R)-2-(4-aminopyrrolo[1,2-b]pyridazin-7-yl)-5-azido-3,4-dihydroxy-5-(hydroxymethyl)oxolane-2-carbonitrile
• SMILES: N#C[C@@]1(c2ccc3c(N)ccnn23)O[C@@](CO)(N=[N+]=[N-])[C@@H](O)[C@H]1O
• InChI: InChI=1S/C13H13N7O4/c14-5-12(9-2-1-8-7(15)3-4-17-20(8)9)10(22)11(23)13(6-21,24-12)18-19-16/h1-4,10-11,21-23H,6,15H2/t10-,11+,12+,13-/m1/s1
• InChIKey: GQJWDYVHKKGOPL-MROQNXINSA-N
• XLogP: -0.61
• TPSA: 185.79 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 3
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	331.29
LogP ≤ 5	-0.61
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S,5R)-2-(4-aminopyrrolo[1,2-b]pyridazin-7-yl)-5-azido-3,4-dihydroxy-5-(hydroxymethyl)oxolane-2-carbonitrile?

The IUPAC name of (2R,3R,4S,5R)-2-(4-aminopyrrolo[1,2-b]pyridazin-7-yl)-5-azido-3,4-dihydroxy-5-(hydroxymethyl)oxolane-2-carbonitrile (CID 158738508) is (2R,3R,4S,5R)-2-(4-aminopyrrolo[1,2-b]pyridazin-7-yl)-5-azido-3,4-dihydroxy-5-(hydroxymethyl)oxolane-2-carbonitrile.

What is the SMILES notation for (2R,3R,4S,5R)-2-(4-aminopyrrolo[1,2-b]pyridazin-7-yl)-5-azido-3,4-dihydroxy-5-(hydroxymethyl)oxolane-2-carbonitrile?

The canonical SMILES for (2R,3R,4S,5R)-2-(4-aminopyrrolo[1,2-b]pyridazin-7-yl)-5-azido-3,4-dihydroxy-5-(hydroxymethyl)oxolane-2-carbonitrile is N#C[C@@]1(c2ccc3c(N)ccnn23)O[C@@](CO)(N=[N+]=[N-])[C@@H](O)[C@H]1O.

What is the InChIKey of (2R,3R,4S,5R)-2-(4-aminopyrrolo[1,2-b]pyridazin-7-yl)-5-azido-3,4-dihydroxy-5-(hydroxymethyl)oxolane-2-carbonitrile?

The InChIKey is GQJWDYVHKKGOPL-MROQNXINSA-N. The full InChI is InChI=1S/C13H13N7O4/c14-5-12(9-2-1-8-7(15)3-4-17-20(8)9)10(22)11(23)13(6-21,24-12)18-19-16/h1-4,10-11,21-23H,6,15H2/t10-,11+,12+,13-/m1/s1.

What are the key properties of (2R,3R,4S,5R)-2-(4-aminopyrrolo[1,2-b]pyridazin-7-yl)-5-azido-3,4-dihydroxy-5-(hydroxymethyl)oxolane-2-carbonitrile?

(2R,3R,4S,5R)-2-(4-aminopyrrolo[1,2-b]pyridazin-7-yl)-5-azido-3,4-dihydroxy-5-(hydroxymethyl)oxolane-2-carbonitrile has a molecular weight of 331.29 g/mol, XLogP of -0.61, 3 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3R,4S,5R)-2-(4-aminopyrrolo[1,2-b]pyridazin-7-yl)-5-azido-3,4-dihydroxy-5-(hydroxymethyl)oxolane-2-carbonitrile is sourced from PubChem (CID 158738508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).